methyl({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 321384
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: c1(nc(on1)CN(CC1CN(CC(C)C)CC1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(CC1CCN(C1)CC(C)C)C
• InChI: InChI=1S/C22H34N4O4/c1-15(2)11-26-10-9-16(13-26)12-25(3)14-19-23-22(24-30-19)17-7-8-18(27-4)21(29-6)20(17)28-5/h7-8,15-16H,9-14H2,1-6H3
• InChIKey: AAQIRZFOIGEPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(1-isobutyl-3-pyrrolidinyl)-N-methyl-N-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.4944243
• LogD (pH = 7.4): 0.06986283
• Log P: 2.97051
• 摩尔折射率: 128.658 cm^3
• 极化性: 45.858257 Å^3
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.81
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 6